3-(pyren-1-ylmethoxy)propane-1,2-diol

C20H18O3 — CID 58590320

IUPAC3-(pyren-1-ylmethoxy)propane-1,2-diol
SMILESOCC(O)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O3/c21-10-17(22)12-23-11-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-22H,10-12H2
InChIKeyWQHGVTJIKDXENN-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.45
Rot. Bonds5

About 3-(pyren-1-ylmethoxy)propane-1,2-diol

3-(pyren-1-ylmethoxy)propane-1,2-diol (PubChem CID 58590320) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(pyren-1-ylmethoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(pyren-1-ylmethoxy)propane-1,2-diol
PubChem CID58590320
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3-(pyren-1-ylmethoxy)propane-1,2-diol
SMILESOCC(O)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O3/c21-10-17(22)12-23-11-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-22H,10-12H2
InChIKeyWQHGVTJIKDXENN-UHFFFAOYSA-N
XLogP3.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyren-1-ylmethoxy)propane-1,2-diol?
The IUPAC name of 3-(pyren-1-ylmethoxy)propane-1,2-diol (CID 58590320) is 3-(pyren-1-ylmethoxy)propane-1,2-diol.
What is the SMILES notation for 3-(pyren-1-ylmethoxy)propane-1,2-diol?
The canonical SMILES for 3-(pyren-1-ylmethoxy)propane-1,2-diol is OCC(O)COCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-(pyren-1-ylmethoxy)propane-1,2-diol?
The InChIKey is WQHGVTJIKDXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c21-10-17(22)12-23-11-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21-22H,10-12H2.
What are the key properties of 3-(pyren-1-ylmethoxy)propane-1,2-diol?
3-(pyren-1-ylmethoxy)propane-1,2-diol has a molecular weight of 306.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyren-1-ylmethoxy)propane-1,2-diol is sourced from PubChem (CID 58590320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).